Molecule card · MolClass #13181

1241978

1241978: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 13181
InChIKey: YIHWSRRVVHAGEH-UHFFFAOYSA-N
Canonical SMILES: OC(CNc2cccc1ccccc12)Cn4c5ccccc5(c3ccccc34)
Standard InChI: InChI=1S/C25H22N2O/c28-19(16-26-23-13-7-9-18-8-1-2-10-20(18)23)17-27-24-14-5-3-11-21(24)22-12-4-6-15-25(22)27/h1-15,19,26,28H,16-17H2
Stored Murcko scaffold: c1ccc2c(c1)cccc2NCCCn3c4ccccc4c5ccccc53

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.456 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.209; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1241978